ChemSpider 2D Image | Androisoxazole | C21H31NO2

Androisoxazole

  • Molecular FormulaC21H31NO2
  • Average mass329.476 Da
  • Monoisotopic mass329.235474 Da
  • ChemSpider ID9295

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(1S,3aS,3bR,5aS,10aS,10bS,12aS)-1,10a,12a-Trimethyl-2,3,3a,3b,4,5,5a,6,10,10a,10b,11,12,12a-tetradecahydro-1H-cyclopenta[7,8]phenanthro[2,3-c][1,2]oxazol-1-ol [ACD/IUPAC Name]
(1S,3aS,3bR,5aS,10aS,10bS,12aS)-1,10a,12a-Trimethyl-2,3,3a,3b,4,5,5a,6,10,10a,10b,11,12,12a-tetradecahydro-1H-cyclopenta[7,8]phenanthro[2,3-c][1,2]oxazol-1-ol [German] [ACD/IUPAC Name]
(1S,3aS,3bR,5aS,10aS,10bS,12aS)-1,10a,12a-Triméthyl-2,3,3a,3b,4,5,5a,6,10,10a,10b,11,12,12a-tétradécahydro-1H-cyclopenta[7,8]phénanthro[2,3-c][1,2]oxazol-1-ol [French] [ACD/IUPAC Name]
(1S,3aS,3bR,5aS,10aS,10bS,12aS)-1,10a,12a-Trimethyl-2,3,3a,3b,4,5,5a,6,10,10a,10b,11,12,12a-tetradecahydro-1H-cyclopenta[7,8]phenanthro[2,3-c]isoxazol-1-ol
(5a,17b)-17-Methylandrostano[3,2-c]isoxazol-17-ol
17a-Methylandrostan[3,2-c]isoxazol-17b-ol
17b-Hydroxy-17a-methylandrostano[3,2-c]isoxazole
1H-Cyclopenta[7,8]phenanthro[2,3-c]isoxazol-1-ol, 2,3,3a,3b,4,5,5a,6,10,10a,10b,11,12,12a-tetradecahydro-1,10a,12a-trimethyl-, (1S,3aS,3bR,5aS,10aS,10bS,12aS)- [ACD/Index Name]
360-66-7 [RN]
Androisoxazole
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

6WRG30P3CG [DBID]
UNII:6WRG30P3CG [DBID]
UNII-6WRG30P3CG [DBID]
ZINC03876108 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 458.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.7±3.0 kJ/mol
Flash Point: 230.8±28.7 °C
Index of Refraction: 1.547
Molar Refractivity: 93.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 5.30
ACD/LogD (pH 5.5): 4.66
ACD/BCF (pH 5.5): 2067.31
ACD/KOC (pH 5.5): 8217.96
ACD/LogD (pH 7.4): 4.66
ACD/BCF (pH 7.4): 2067.31
ACD/KOC (pH 7.4): 8217.96
Polar Surface Area: 46 Å2
Polarizability: 37.2±0.5 10-24cm3
Surface Tension: 44.7±3.0 dyne/cm
Molar Volume: 295.4±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  397.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  164.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.96E-009  (Modified Grain method)
    Subcooled liquid VP: 2.18E-007 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.024
       log Kow used: 4.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21.754 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.88E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.370E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.57  (KowWin est)
  Log Kaw used:  -6.440  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.010
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1482
   Biowin2 (Non-Linear Model)     :   0.0034
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6850  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7750  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0010
   Biowin6 (MITI Non-Linear Model):   0.0070
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3066
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.91E-005 Pa (2.18E-007 mm Hg)
  Log Koa (Koawin est  ): 11.010
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.103 
       Octanol/air (Koa) model:  0.0251 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.788 
       Mackay model           :  0.892 
       Octanol/air (Koa) model:  0.668 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.3289 E-12 cm3/molecule-sec
      Half-Life =     0.201 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.407 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.84 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.379E+005
      Log Koc:  5.140 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.821 (BCF = 661.9)
       log Kow used: 4.57 (estimated)

 Volatilization from Water:
    Henry LC:  8.88E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.197E+005  hours   (4987 days)
    Half-Life from Model Lake : 1.306E+006  hours   (5.441E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              59.66  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    59.11  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.024           4.81         1000       
   Water     4.64            4.32e+003    1000       
   Soil      87              8.64e+003    1000       
   Sediment  8.36            3.89e+004    0          
     Persistence Time: 6.11e+003 hr

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